Electrical conductivity of zigzag carbon nanotubes including Holstein polarons

We report molecular dynamics calculations on the evolution of Co-Au and Ag-Au alloy nanowires stretched along the [100], [110] and [111] crystallographic directions. The strong tendency of chain formation has been found for Ag-Au alloy. On the contrary the Co-Au alloy presents a different breaking pattern. In particular, we have found the formation of tetramer alloy nanowires. Finally, we present the mechanical properties of alloy nanocontacts.     

Solid phase epitaxy amorphous silicon re-growth: some insight from empirical molecular dynamics simulation

The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to solar cells, more knowledge of the mechanisms governing the migration of the silicon amorphous/crystalline interface and dopant diffusion during solid phase epitaxy is needed. In this work, silicon recrystallisation in the framework of solid phase epitaxy and the influence on orientation effects have been investigated at the atomic level using empirical molecular dynamics simulations. The morphology and the migration process of the interface has been observed to be highly dependent on the original inter-facial atomic structure. The [100] interface migration is a quasi-planar ideal process whereas the cases [110] and [111] are much more complex with a more diffuse interface. For [110], the interface migration corresponds to the formation and dissolution of nanofacets whereas for [111] a defective based bilayer reordering is the dominant re-growth process. The study of the interface velocity migration in the ideal case of defect free re-growth reveals no difference between [100] and [110] and a decrease by a mean factor of 1.43 for the case [111]. Finally, the influence of boron atoms in the amorphous part on the interface migration velocity is also investigated in the case of [100] orientation.     

强磁场下Er2Ga5O12的磁晶各向异性

用量子理论定量计算了Er3Ga5O12在强磁场作用下,温度为42K,外磁场沿着[001],[100],[110]和[111]四个方向的磁化强度.可以看出,磁化强度随着外磁场呈很强的各向异性,而在低温弱磁场下,磁化强度和外磁场呈线性关系 关键词： 磁晶各向异性 磁化强度     

Temperature dependence of the yield stress of metallic nano-sized crystals

It is shown that the temperature effect on the variance of local shear stresses is the main factor pre-determining the temperature law of the yield stress of nano-sized crystals. The results of molecular dynamics simulations of uniaxial tension of Mo, α-Fe and W nanowires in three crystallographic directions ([100], [110] and [111]) over the temperature range 100–1000 K are presented. It is found that within this temperature range, the yield stress of nano-sized crystals varies not exponentially, as for bulk single crystals, but is a parabolic function of temperature.     

Preparation of functionalized platinum nanoparticles: a comparison of different methods and reagents

Au–Pd core–shell nanocubes and triangular nanoparticles were systematically synthesized from a few Pd layers up to fully grown morphologies by a modified seed-mediated growth method. The shape evolution of Au–Pd core–shell nanoparticles from single crystal and singly twinned seed to final concave nanocube and triangular plates are presented at atomic level by Cs-corrected scanning transmission electron microscopy (STEM). The growth mechanism of both morphologies was studied throughout different sizes. It was found that the concave nanocubes grew from octahedral Au seeds due to fast growth along 〈111〉 directions; while the triangular nanoparticles grew from singly twinned Au seeds, growing twice as fast in 〈110〉 directions along the twin boundary; compared to the 〈111〉 direction perpendicular to the twin boundary. Both the concave nanocubes and triangular nanoparticles presented high index facet (HIF) surfaces that will increase the catalytic activity of different reactions.     

金纳米管力学性能的分子动力学模拟

采用分子动力学模拟方法, 研究了金纳米管沿不同晶向拉伸与压缩载荷下的力学性能, 并分析了金纳米管的半径对其力学行为的影响. 在模拟计算中, 采用镶嵌原子势描述金原子之间的相互作用. 模拟结果表明, 在拉伸及压缩过程中, 不同晶向的金纳米管力学性能相差较大, 在拉伸和压缩载荷下金纳米管<110>向的屈服强度最大; 在三个晶向<100>, <110>, <111>的金纳米管中, <100>晶向的金纳米管其屈服强度和杨氏模量都远远小于其他晶向. 研究结果还发现, 当纳米管的半径小于3.0 nm时, 金纳米管的屈服强度没有大的变化, 而当半径大于3.0 nm后, 随着半径的增大, 其屈服强度明显降低. 关键词： 分子动力学模拟 金纳米管 力学性能     

HoIG中Ho3+离子低温下磁性各向异性现象的理论研究

基于量子理论计算了不同方向上HoIG中不同晶位上Ho3 离子的磁矩,继而求平均分别得到了[111],[110],[100]三个方向上在T=150～4.2K温度范围内HoIG中Ho3 离子的自发磁矩.计算结果显示Ho3 离子自发磁矩在低温下(T＜100K)明显出现了各向异性,并且随着温度的降低各向异性现象越来越明显,与实验结果符合较好,在理论上对HoIG中Ho3 离子自发磁矩在低温下出现各向异性现象做出了解释.     

Indirect to direct gap transition in low-dimensional nanostructures of Silicon and Germanium

The electronic band structures of Si and Ge low-dimensional nanostructure such as nanofilms and nanowires have been calculated using first principles based on density functional theory (DFT) with the generalized gradient approximation (GGA). The calculation results show that a direct band gap can be obtained from Si orientation [100] or in Ge orientation [111] confined low dimensional nanostructure. However, an indirect band gap is still kept in the Si orientation [111] or in the Ge orientation [110] confined low dimensional nanostructure. The calculation results are interesting and the transition mechanism from indirect to direct band gap in low dimensional nanostructures is given in the physical structures model.     

铁的原子间相互作用及声子谱

根据近年发展起来的Mbius变换方法,从铁的结合能出发,反演计算出铁中原子间的相互 作用势.利用得到的相互作用势直接计算了原子力常数,并进而计算了铁的声子谱.计算中发 现,在研究铁中原子间相互作用时,仅考虑二体相互作用是不够的,还必须考虑三体相互作 用,采用Slater-Kirkwood型三体势,计算结果表明,在考虑三体势后,在三个主要对称方 向［1００］,［11０］,［111］上,计算结果与实验值得到了满意的符合. 关键词： 原子间相互作用势 声子谱 Mbius变换     

Phonon thermal transport in InAs nanowires with different size and growth directions

We investigate the phonon thermal transport properties in InAs nanowires with different size and growth directions by using nonequilibrium molecular dynamics methods. The results show a remarkable anisotropy for the thermal conductivity in InAs nanowire. It is found that the thermal conductivity along [110] growth direction is about three times larger than that along [100] or [111] direction. With the increase of temperature, the thermal conductivity along [110] direction decreases significantly. However, the thermal conductivity along other two directions is not sensitive to temperature. Moreover, we find a crossover from ballistic to ballistic-diffusive thermal transport for a certain length of InAs nanowire. A brief physical analysis of these results is given. It is suggested that the anisotropy of thermal conductivity is common for nanowires with zinc blende structures.     

Molecular dynamics study of the mechanical properties of palladium nanocontacts

The mechanical properties of extended palladium nanocontacts have been investigated by the molecular dynamics method. The characteristic interatomic distances in the contacts have been determined and the process of the formation of palladium atomic contacts undergoing breaking has been studied for the (100), (110), and (111) orientations of the contact-surface interfaces.     

AFM针尖纳米切削晶向和切削方向影响的分子动力学

"建立了AFM针尖切削单晶铜的三维分子动力学模型,研究了工件材料不同晶向和刀具切削方向对切削过程中工件材料变形的影响．采用EAM势计算工件原子之间的作用,采用Morse势计算刀具原子之间的作用．模拟结果表明工件材料晶向和切削方向对纳米切削过程有显著影响．沿[110]方向切削比[100]方向切削产生的切屑结合更紧密,切削工件材料(110)晶向比切削工件材料(100)晶向产生的切屑体积更小,工件材料变形区域更小．研究了工件材料晶向和切削方向组合的不同纳米切削过程中系统势能变化情况．"     

The elastic properties and energy characteristics of Au nanowires: an atomistic simulation study

This paper have performed molecular static calculations with the quantum corrected Sutten Chen type many body potential to study size effects on the elastic modulus of Au nanowires with [100], [110] and [111] crystallographic directions, and to explore the preferential growth orientation of Au nanowires. The main focus of this work is the size effects on their surface characteristics. Using the common neighbour analysis, this paper deduces that surface region approximately consists of two layer atoms. Further, it extracts the elastic modulus of surface, and calculate surface energy of nanowire. The results show that for all three directions the Young＇s modulus of nanowire increases as the diameter increases. Similar trend has been observed for the Young＇s modulus of surface. However, the atomic average potential energy of nanowire shows an opposite change. Both the potential and surface energy of [110] nanowire are the lowest among all three orlentational nanowires, which helps to explain why Au nanowires possess a [110] preferred orientation during the experimental growth proceeds.     

Atomistic simulation analysis of the effects of void interaction on void growth and coalescence in a metallic system

Material deformation caused by the interaction between defects is a significant factor of material fracture failure. The present study employs molecular dynamics simulations of single-void and double-void crystalline Ni atomic systems to investigate inter-void interactions. Furthermore, simulations showing the evolution of dislocations for three different crystallographic orientations are conducted to study the void growth and coalescence. The simulations also consider the effect of the radius of the secondary void on dislocation evolution. The results show that double-void systems are more prone to yield than single-void systems. Further microstructural analysis indicates that the interaction between voids is realized by dislocation reactions. The simulation results of the dislocation evolution of the three orientations reveal that a relationship exists between the evolution of the dislocation density and the stress-strain curve. At the initial stage of dislocation, the dislocation grows slowly, and consists of Shockley partial dislocation. The dislocation growth rate then increases significantly in the sharply declining stage of the stress-strain curve, where most of dislocations are Shockley partial dislocation. Analysis of the dislocation length during the overall simulation indicates that the dislocation length of the [110] orientation is the longest, followed by that of the [111] orientation and the [100] orientation, which has the shortest dislocation length.     

SIA energetic and structural morphology of α-iron

In this paper, the stability of various atomic configurations containing a self-interstitial atom (SIA) in a model representing α-iron is investigated. From the energy panorama maps of the SIA located in possible non-equivalent interstitial sites, six relatively stable self-interstitial sites are found, whose structures and formation energies have been described and calculated using the modified analytical embedded atom method and molecular dynamics. The simulation results indicate that the [110] dumbbell interstitial is the energetically most favorable configuration, which is in good agreement with the experimental and ab initio results, and the distances between two displaced atoms that compose the [100], [110] and [111] direction dumbbells have been computed to be 0.68a, 0.65a and 0.29a, respectively, not all being about 0.75a apart. The relaxed displacements up to the fifth-nearest-neighbor atoms around the SIA in O interstitial position are also calculated.     

铁冲击相变的晶向效应

采用基于火炮加载的三样品精细波剖面对比测量,研究了晶向效应对铁弹-塑性转变及体心立方结构(bcc,α相)至六角密排结构(hcp,ε相)相变特性的影响.观测到单晶铁异常的弹-塑性转变行为,这与基于位错密度描述的黏塑性本构模型计算结果相符,对应的Hugoniot弹性极限δ_(HEL)均大于6 GPa,且具有晶向相关性,即δ(111)/(HEL)δ(110)/(HEL)δ(100)/(HEL);系统获取了相变起始压力P_(PT)晶向相关性的实验数据,[100],[110]和[111]晶向的PPT实测值分别为13.89±0.57 GPa,14.53±0.53 GPa,16.05±0.67 GPa,其变化规律与非平衡分子动力学计算结果相符.上述结果揭示出冲击压缩下单晶铁存在塑性与相变微观机理的强耦合,为完善用于冲击实验描述的相场动力学模型提供了重要的实验支撑.     

单轴拉伸下氧化锆纳米柱相变机理的分子动力学研究

通过分子动力学模拟,观察到[001]取向的四方氧化锆纳米柱在拉伸载荷下具有两个线弹性变形的应力-应变关系.这一现象是四方结构向单斜结构相变的结果 .为了进一步阐明应力-应变曲线,进行了包括晶体结构分析和原子应变计算在内的详细研究.晶格取向强烈影响塑性变形机制,即[001]和[111]取向的纳米柱在拉伸载荷下经历相变,而沿[110]取向的纳米柱导致脆性断裂.观察到显著的温度效应,随着温度从300K升高到1500K,弹性模量从573.45GPa线性降低到482.65GPa.此外,还用轻推弹性带(NEB)理论估算了相变能垒,观察到相变能垒随温度的升高而降低.这一工作将有助于加深对氧化锆的四方相到单斜相转变和纳米尺度力学行为的理解.     

不同应变对Ge的光学性质影响的第一性原理研究

研究了不同方向、不同强度的应变对Ge光学性质的影响。结果表明,Ge在单轴张应变和双轴张应变的调控下,均可由间接带隙转向直接带隙,其中,单轴应变有更低的转变点。Ge在常用波段处(0.4 eV)的介电函数实部和虚部在张应变作用下,均急速上升而后在一定应变范围内下降。对Ge进行[111]单轴应变调控能表现出更好的光学性能以及更便捷的器件设计(较低的应变量)。     

Ab initio investigation of the mechanical properties of copper

Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have systematically investigated the theoretical mechanical properties of copper (Cu). The theoretical tensile strengths are calculated to be 25.3 GPa, 5.9 GPa, and 37.6 GPa for the fcc Cu single crystal in the [001], [110], and [111] directions, respectively. Among the three directions, the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes, while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes. In terms of the elastic constants of Cu single crystal, we also estimate some mechanical quantities of polycrystalline Cu, including bulk modulus B, shear modulus G, Young’s modulus E p , and Poisson’s ratio ν.     

Mechanical behavior of silicon carbide nanoparticles under uniaxial compression

The mechanical behavior of SiC nanoparticles under uniaxial compression was investigated using an atomic-level compression simulation technique. The results revealed that the mechanical deformation of SiC nanocrystals is highly dependent on compression orientation, particle size, and temperature. A structural transformation from the original zinc-blende to a rock-salt phase is identified for SiC nanoparticles compressed along the [001] direction at low temperature. However, the rock-salt phase is not observed for SiC nanoparticles compressed along the [110] and [111] directions irrespective of size and temperature. The high-pressure-generated rock-salt phase strongly affects the mechanical behavior of the nanoparticles, including their hardness and deformation process. The hardness of [001]-compressed nanoparticles decreases monotonically as their size increases, different from that of [110] and [111]-compressed nanoparticles, which reaches a maximal value at a critical size and then decreases. Additionally, a temperature-dependent mechanical response was observed for all simulated SiC nanoparticles regardless of compression orientation and size. Interestingly, the hardness of SiC nanocrystals with a diameter of 8 nm compressed in [001]-orientation undergoes a steep decrease at 0.1–200 K and then a gradual decline from 250 to 1500 K. This trend can be attributed to different deformation mechanisms related to phase transformation and dislocations. Our results will be useful for practical applications of SiC nanoparticles under high pressure.